(Z)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid
PubChem CID: 101352468
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC(C1)C2 |
| Np Classifier Class | Bergamotane sesquiterpenoids |
| Deep Smiles | CC=CC[C@H]C[C@@H]6[C@]4C)CC/C=CC=O)O))/C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC(C1)C2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (Z)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C1=CC2CC(C1)C2 |
| Inchi Key | CTORLPNPQPAKGI-VLKQAIDCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | alpha-trans-bergamotenol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C(=O)O, CC=C(C)C |
| Compound Name | (Z)-5-[(1S,5S,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]-2-methylpent-2-enoic acid |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O2/c1-10-6-7-12-9-13(10)15(12,3)8-4-5-11(2)14(16)17/h5-6,12-13H,4,7-9H2,1-3H3,(H,16,17)/b11-5-/t12-,13-,15+/m0/s1 |
| Smiles | CC1=CC[C@H]2C[C@@H]1[C@]2(C)CC/C=C(/C)\C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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